[(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol

C35H54O7Si2 — CID 11707262

IUPAC[(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol
SMILESCC1(C)O[C@@H]([C@H](/C=C/COCOCC[Si](C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C[C@@H]2O[C@@H]2CO)O1
InChIInChI=1S/C35H54O7Si2/c1-34(2,3)44(27-16-11-9-12-17-27,28-18-13-10-14-19-28)42-29(20-15-21-37-26-38-22-23-43(6,7)8)33-31(40-35(4,5)41-33)24-30-32(25-36)39-30/h9-20,29-33,36H,21-26H2,1-8H3/b20-15+/t29-,30-,31+,32+,33-/m0/s1
InChIKeyDNVGUMHXTYZLAK-DGVNOUGMSA-N
MW642.98 g/mol
LogP5.49
Rot. Bonds16

About [(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol

[(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol (PubChem CID 11707262) has the molecular formula C35H54O7Si2 and a molecular weight of 642.98 g/mol. Its IUPAC name is [(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol
PubChem CID11707262
Molecular FormulaC35H54O7Si2
Molecular Weight642.98 g/mol
Exact Mass642.34
IUPAC Name[(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol
SMILESCC1(C)O[C@@H]([C@H](/C=C/COCOCC[Si](C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C[C@@H]2O[C@@H]2CO)O1
InChIInChI=1S/C35H54O7Si2/c1-34(2,3)44(27-16-11-9-12-17-27,28-18-13-10-14-19-28)42-29(20-15-21-37-26-38-22-23-43(6,7)8)33-31(40-35(4,5)41-33)24-30-32(25-36)39-30/h9-20,29-33,36H,21-26H2,1-8H3/b20-15+/t29-,30-,31+,32+,33-/m0/s1
InChIKeyDNVGUMHXTYZLAK-DGVNOUGMSA-N
XLogP5.49
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.98
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol?
The IUPAC name of [(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol (CID 11707262) is [(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol.
What is the SMILES notation for [(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol?
The canonical SMILES for [(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol is CC1(C)O[C@@H]([C@H](/C=C/COCOCC[Si](C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C[C@@H]2O[C@@H]2CO)O1.
What is the InChIKey of [(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol?
The InChIKey is DNVGUMHXTYZLAK-DGVNOUGMSA-N. The full InChI is InChI=1S/C35H54O7Si2/c1-34(2,3)44(27-16-11-9-12-17-27,28-18-13-10-14-19-28)42-29(20-15-21-37-26-38-22-23-43(6,7)8)33-31(40-35(4,5)41-33)24-30-32(25-36)39-30/h9-20,29-33,36H,21-26H2,1-8H3/b20-15+/t29-,30-,31+,32+,33-/m0/s1.
What are the key properties of [(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol?
[(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol has a molecular weight of 642.98 g/mol, XLogP of 5.49, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol is sourced from PubChem (CID 11707262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).